FMO DATABASE

FMODB ID: LZV49

Calculation Name: 5TUV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TUV

Chain ID: B

ChEMBL ID:

UniProt ID: Q15329

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-631178.937527
FMO2-HF: Nuclear repulsion	587605.611827
FMO2-HF: Total energy	-43573.3257
FMO2-MP2: Total energy	-43699.381167

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:124:LYS)

Summations of interaction energy for fragment #1(B:124:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.721	0.997	2.265	-2.869	-5.116	0.005

Interaction energy analysis for fragmet #1(B:124:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.009 / q_NPA : 0.994

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	126	VAL	0	-0.012	-0.009	2.691	4.661	8.316	0.256	-1.992	-1.919	0.008
4	B	127	ILE	0	-0.017	-0.011	2.248	0.264	2.012	2.010	-0.830	-2.929	-0.003
5	B	128	ASP	-1	-0.836	-0.913	4.142	-34.869	-34.554	-0.001	-0.047	-0.268	0.000
6	B	129	ARG	1	0.879	0.922	5.847	31.654	31.654	0.000	0.000	0.000	0.000
7	B	130	LEU	0	0.006	0.008	6.731	2.637	2.637	0.000	0.000	0.000	0.000
8	B	131	ARG	1	0.850	0.910	8.358	23.995	23.995	0.000	0.000	0.000	0.000
9	B	132	TYR	0	-0.026	-0.023	9.874	1.315	1.315	0.000	0.000	0.000	0.000
10	B	133	LEU	0	0.079	0.043	11.896	1.419	1.419	0.000	0.000	0.000	0.000
11	B	134	LYS	1	0.755	0.853	12.680	18.145	18.145	0.000	0.000	0.000	0.000
12	B	135	ALA	0	-0.047	-0.021	14.581	0.246	0.246	0.000	0.000	0.000	0.000
13	B	136	GLU	-1	-0.854	-0.897	16.037	-14.639	-14.639	0.000	0.000	0.000	0.000
14	B	137	ILE	0	0.007	-0.017	17.218	0.707	0.707	0.000	0.000	0.000	0.000
15	B	138	GLU	-1	-0.811	-0.890	19.023	-15.517	-15.517	0.000	0.000	0.000	0.000
16	B	139	ASP	-1	-0.940	-0.958	21.288	-11.389	-11.389	0.000	0.000	0.000	0.000
17	B	140	LEU	0	-0.001	-0.004	21.274	0.566	0.566	0.000	0.000	0.000	0.000
18	B	141	GLU	-1	-0.840	-0.901	23.542	-10.987	-10.987	0.000	0.000	0.000	0.000
19	B	142	LEU	0	-0.024	-0.020	25.271	0.574	0.574	0.000	0.000	0.000	0.000
20	B	143	LYS	1	0.842	0.911	27.027	10.117	10.117	0.000	0.000	0.000	0.000
21	B	144	GLU	-1	-0.920	-0.959	27.993	-10.215	-10.215	0.000	0.000	0.000	0.000
22	B	145	ARG	1	0.863	0.916	28.660	10.802	10.802	0.000	0.000	0.000	0.000
23	B	146	GLU	-1	-0.830	-0.880	31.336	-8.914	-8.914	0.000	0.000	0.000	0.000
24	B	147	LEU	0	0.005	0.000	31.088	0.368	0.368	0.000	0.000	0.000	0.000
25	B	148	ASP	-1	-0.837	-0.913	33.753	-8.283	-8.283	0.000	0.000	0.000	0.000
26	B	149	GLN	0	-0.062	-0.040	34.925	0.451	0.451	0.000	0.000	0.000	0.000
27	B	150	GLN	0	-0.043	-0.036	35.640	0.296	0.296	0.000	0.000	0.000	0.000
28	B	151	LYS	1	0.888	0.944	37.182	8.387	8.387	0.000	0.000	0.000	0.000
29	B	152	LEU	0	-0.027	-0.005	39.553	0.248	0.248	0.000	0.000	0.000	0.000
30	B	153	TRP	0	0.014	-0.012	41.394	0.341	0.341	0.000	0.000	0.000	0.000
31	B	154	LEU	0	0.010	0.032	42.251	0.198	0.198	0.000	0.000	0.000	0.000
32	B	155	GLN	0	0.007	-0.003	41.710	0.063	0.063	0.000	0.000	0.000	0.000
33	B	156	GLN	0	-0.013	-0.001	45.589	0.093	0.093	0.000	0.000	0.000	0.000
34	B	157	SER	0	-0.052	-0.035	47.355	0.171	0.171	0.000	0.000	0.000	0.000
35	B	158	ILE	0	0.045	0.008	46.517	0.146	0.146	0.000	0.000	0.000	0.000
36	B	159	LYS	1	0.872	0.923	48.603	6.533	6.533	0.000	0.000	0.000	0.000
37	B	160	ASN	0	-0.003	0.001	51.764	0.089	0.089	0.000	0.000	0.000	0.000
38	B	161	VAL	0	-0.022	0.008	53.219	0.112	0.112	0.000	0.000	0.000	0.000
39	B	162	MET	0	-0.033	-0.032	51.914	0.102	0.102	0.000	0.000	0.000	0.000
40	B	163	ASP	-1	-0.893	-0.931	56.187	-5.225	-5.225	0.000	0.000	0.000	0.000
41	B	164	ASP	-1	-0.795	-0.874	58.504	-5.051	-5.051	0.000	0.000	0.000	0.000
42	B	165	SER	0	-0.062	-0.032	60.621	0.047	0.047	0.000	0.000	0.000	0.000
43	B	166	ILE	0	-0.027	-0.021	63.923	0.070	0.070	0.000	0.000	0.000	0.000
44	B	167	ASN	0	-0.029	-0.036	58.427	0.072	0.072	0.000	0.000	0.000	0.000
45	B	168	ASN	0	-0.030	-0.012	61.298	0.052	0.052	0.000	0.000	0.000	0.000
46	B	169	ARG	1	0.866	0.942	62.129	4.628	4.628	0.000	0.000	0.000	0.000
47	B	170	PHE	0	-0.040	-0.039	63.714	0.117	0.117	0.000	0.000	0.000	0.000
48	B	171	SER	0	0.016	0.032	59.190	-0.035	-0.035	0.000	0.000	0.000	0.000
49	B	172	TYR	0	-0.093	-0.039	61.047	0.008	0.008	0.000	0.000	0.000	0.000
50	B	173	VAL	0	0.010	0.007	59.994	-0.030	-0.030	0.000	0.000	0.000	0.000
51	B	174	THR	0	-0.069	-0.067	63.249	0.091	0.091	0.000	0.000	0.000	0.000
52	B	175	HIS	0	0.054	0.004	64.847	-0.092	-0.092	0.000	0.000	0.000	0.000
53	B	176	GLU	-1	-0.844	-0.924	65.634	-4.604	-4.604	0.000	0.000	0.000	0.000
54	B	177	ASP	-1	-0.824	-0.872	61.527	-4.987	-4.987	0.000	0.000	0.000	0.000
55	B	178	ILE	0	-0.013	-0.002	60.219	-0.097	-0.097	0.000	0.000	0.000	0.000
56	B	179	CYS	0	-0.030	-0.018	61.889	-0.044	-0.044	0.000	0.000	0.000	0.000
57	B	180	ASN	0	-0.061	-0.037	61.853	-0.018	-0.018	0.000	0.000	0.000	0.000
58	B	181	CYS	0	-0.078	-0.033	57.510	-0.084	-0.084	0.000	0.000	0.000	0.000
59	B	182	PHE	0	-0.056	-0.025	56.051	-0.113	-0.113	0.000	0.000	0.000	0.000
60	B	183	ASN	0	-0.014	-0.006	60.153	0.118	0.118	0.000	0.000	0.000	0.000
61	B	184	GLY	0	-0.001	0.002	62.084	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	185	ASP	-1	-0.923	-0.957	61.352	-5.034	-5.034	0.000	0.000	0.000	0.000
63	B	186	THR	0	-0.072	-0.048	63.618	0.114	0.114	0.000	0.000	0.000	0.000
64	B	187	LEU	0	0.013	0.030	61.002	-0.088	-0.088	0.000	0.000	0.000	0.000
65	B	188	LEU	0	-0.005	-0.011	62.181	0.088	0.088	0.000	0.000	0.000	0.000
66	B	189	ALA	0	0.036	0.035	61.369	-0.097	-0.097	0.000	0.000	0.000	0.000
67	B	190	ILE	0	-0.026	-0.025	59.942	0.080	0.080	0.000	0.000	0.000	0.000
68	B	191	GLN	0	0.011	0.011	60.055	-0.033	-0.033	0.000	0.000	0.000	0.000
69	B	192	ALA	0	0.007	-0.007	58.624	0.079	0.079	0.000	0.000	0.000	0.000
70	B	193	PRO	0	0.038	0.038	59.216	-0.051	-0.051	0.000	0.000	0.000	0.000
71	B	194	SER	0	0.052	0.015	54.573	-0.062	-0.062	0.000	0.000	0.000	0.000
72	B	195	GLY	0	-0.011	-0.008	52.743	0.018	0.018	0.000	0.000	0.000	0.000
73	B	196	THR	0	-0.047	-0.029	53.825	0.014	0.014	0.000	0.000	0.000	0.000
74	B	197	GLN	0	0.024	0.028	50.106	0.005	0.005	0.000	0.000	0.000	0.000
75	B	198	LEU	0	0.028	0.005	51.780	0.132	0.132	0.000	0.000	0.000	0.000
76	B	199	GLU	-1	-0.881	-0.924	50.962	-6.088	-6.088	0.000	0.000	0.000	0.000
77	B	200	VAL	0	0.016	0.003	51.159	0.135	0.135	0.000	0.000	0.000	0.000
78	B	201	PRO	0	-0.027	0.012	50.786	-0.135	-0.135	0.000	0.000	0.000	0.000
79	B	202	ILE	0	0.053	0.015	47.576	0.043	0.043	0.000	0.000	0.000	0.000
80	B	203	PRO	0	0.021	0.014	50.402	0.108	0.108	0.000	0.000	0.000	0.000
81	B	204	GLU	-1	-0.856	-0.925	52.458	-5.851	-5.851	0.000	0.000	0.000	0.000
82	B	205	MET	0	-0.056	-0.043	54.205	0.052	0.052	0.000	0.000	0.000	0.000
83	B	206	GLY	0	0.019	0.022	57.537	-0.065	-0.065	0.000	0.000	0.000	0.000
84	B	207	GLN	0	0.037	0.030	60.246	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	208	ASN	0	0.016	0.008	63.279	-0.064	-0.064	0.000	0.000	0.000	0.000
86	B	209	GLY	0	-0.024	-0.024	64.387	0.069	0.069	0.000	0.000	0.000	0.000
87	B	210	GLN	0	-0.054	-0.023	62.300	0.035	0.035	0.000	0.000	0.000	0.000
88	B	211	LYS	1	0.906	0.952	53.585	5.661	5.661	0.000	0.000	0.000	0.000
89	B	212	LYS	1	0.841	0.923	54.223	5.800	5.800	0.000	0.000	0.000	0.000
90	B	213	TYR	0	0.054	0.010	54.462	-0.149	-0.149	0.000	0.000	0.000	0.000
91	B	214	GLN	0	-0.007	0.004	56.659	0.067	0.067	0.000	0.000	0.000	0.000
92	B	215	ILE	0	0.075	0.027	55.331	-0.108	-0.108	0.000	0.000	0.000	0.000
93	B	216	ASN	0	-0.028	-0.018	55.452	0.082	0.082	0.000	0.000	0.000	0.000
94	B	217	LEU	0	0.017	0.002	56.135	-0.097	-0.097	0.000	0.000	0.000	0.000
95	B	218	LYS	1	0.784	0.875	53.837	5.868	5.868	0.000	0.000	0.000	0.000
96	B	219	SER	0	-0.010	-0.007	57.050	-0.119	-0.119	0.000	0.000	0.000	0.000
97	B	220	HIS	0	0.013	0.009	55.496	0.131	0.131	0.000	0.000	0.000	0.000
98	B	221	SER	0	0.002	-0.006	58.608	0.038	0.038	0.000	0.000	0.000	0.000
99	B	222	GLY	0	0.013	0.007	61.176	0.048	0.048	0.000	0.000	0.000	0.000
100	B	223	PRO	0	-0.023	0.008	63.534	-0.054	-0.054	0.000	0.000	0.000	0.000
101	B	224	ILE	0	0.000	-0.006	61.307	-0.068	-0.068	0.000	0.000	0.000	0.000
102	B	225	HIS	0	0.000	0.004	64.209	0.091	0.091	0.000	0.000	0.000	0.000
103	B	226	VAL	0	-0.007	-0.015	64.349	-0.093	-0.093	0.000	0.000	0.000	0.000
104	B	227	LEU	0	-0.032	-0.005	65.600	0.092	0.092	0.000	0.000	0.000	0.000
105	B	228	LEU	0	-0.007	-0.004	65.938	-0.071	-0.071	0.000	0.000	0.000	0.000
106	B	229	ILE	0	-0.005	-0.009	64.086	0.059	0.059	0.000	0.000	0.000	0.000
107	B	230	ASN	0	-0.007	0.002	67.246	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:124:LYS)